tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate

C27H31N3O4 — CID 59848811

IUPACtert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc([N+](=O)[O-])c(CCc3cccc4ccccc34)c2)C1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)34-26(31)28-22-15-16-29(18-22)23-13-14-25(30(32)33)21(17-23)12-11-20-9-6-8-19-7-4-5-10-24(19)20/h4-10,13-14,17,22H,11-12,15-16,18H2,1-3H3,(H,28,31)/t22-/m1/s1
InChIKeyGFMUASZWERNACK-JOCHJYFZSA-N
MW461.56 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate (PubChem CID 59848811) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
PubChem CID59848811
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nametert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc([N+](=O)[O-])c(CCc3cccc4ccccc34)c2)C1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)34-26(31)28-22-15-16-29(18-22)23-13-14-25(30(32)33)21(17-23)12-11-20-9-6-8-19-7-4-5-10-24(19)20/h4-10,13-14,17,22H,11-12,15-16,18H2,1-3H3,(H,28,31)/t22-/m1/s1
InChIKeyGFMUASZWERNACK-JOCHJYFZSA-N
XLogP5.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
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4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
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tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
CID 168988671
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate (CID 59848811) is tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc([N+](=O)[O-])c(CCc3cccc4ccccc34)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is GFMUASZWERNACK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2,3)34-26(31)28-22-15-16-29(18-22)23-13-14-25(30(32)33)21(17-23)12-11-20-9-6-8-19-7-4-5-10-24(19)20/h4-10,13-14,17,22H,11-12,15-16,18H2,1-3H3,(H,28,31)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59848811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).